[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate

C20H24N4O3 — CID 57078476

IUPAC[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCNC(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C20H24N4O3/c1-2-13-23-18(25)12-5-14-3-10-17(11-4-14)27-19(26)15-6-8-16(9-7-15)24-20(21)22/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,25)(H4,21,22,24)
InChIKeyAWPVNJGSPKHRKD-UHFFFAOYSA-N
MW368.44 g/mol
LogP2.27
Rot. Bonds8

About [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate

[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 57078476) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID57078476
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCCCNC(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C20H24N4O3/c1-2-13-23-18(25)12-5-14-3-10-17(11-4-14)27-19(26)15-6-8-16(9-7-15)24-20(21)22/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,25)(H4,21,22,24)
InChIKeyAWPVNJGSPKHRKD-UHFFFAOYSA-N
XLogP2.27
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]heptanoic acid
CID 144554282
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
[4-(diaminomethylideneamino)phenyl] 4-[2-[[5-[2-[2-[[5-[2-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]ethylamino]-5-oxopentanoyl]amino]ethoxy]benzoate
CID 162785475
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
[4-[[2-[2-(2-methoxyethoxy)ethylamino]-2-oxoethyl]carbamoyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20641918
[4-[2-[1-(butylamino)-1-oxobutan-2-yl]oxy-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57308884
(4-propoxycarbonylphenyl) 4-propylbenzoate
CID 54267228
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-[(E)-3-(butylamino)-3-oxoprop-1-enyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575342
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009

Frequently Asked Questions

What is the IUPAC name of [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 57078476) is [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate is CCCNC(=O)CCc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is AWPVNJGSPKHRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-13-23-18(25)12-5-14-3-10-17(11-4-14)27-19(26)15-6-8-16(9-7-15)24-20(21)22/h3-4,6-11H,2,5,12-13H2,1H3,(H,23,25)(H4,21,22,24).
What are the key properties of [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 368.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 57078476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).